PDB Entry (6yg2) |
||
| ||
PDB ID: 6yg2 | Resolution: 2.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32783966 | DOI: 10.1016/j.chembiol.2020.07.014 | |
Protein |
|
Protein Name: Dual specificity mitogen-activated protein kinase kinase 7 | |
Uniprot ID/ACC: O14733 (MP2K7_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: MAP2K7 | Gene ID: 5609 |
Protein Class: TRANSFERASE |
Ligand |
||
Ligand Name: Ibrutinib | ||
Canonical SMILES: C=CC(=O)N1C[C@@H](CCC1)n2nc(c(c23)c(N)ncn3)-c4ccc(cc4)Oc5ccccc5 | ||
Standard InChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | ||
HET Code: 8E8 | PubChem: 24821094 | |
DrugBank: DB09053 | ChEMBL: CHEMBL1873475 | |
Molecular Formula: C25H24N6O2 | Mol. Weight: 440.19608 | logP: 4.2173 |
HBD: 1 | HBA: 7 | |
#Rotatable Bonds: 5 | TPSA: 99.16 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 218 | A | 13.32 | 11.65 | Vinyl Carbonyl |
Binding Affinity |
||
- |